2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile

C16HF5N4 — CID 129236732

IUPAC2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc(F)c2c(F)c(=C(C#N)C#N)c(F)c(F)c2c1F
InChIInChI=1S/C16HF5N4/c17-9-1-8(6(2-22)3-23)13(18)12-11(9)14(19)10(7(4-24)5-25)15(20)16(12)21/h1H
InChIKeyLCWPGEAOQOUZAS-UHFFFAOYSA-N
MW344.20 g/mol
LogP1.93
Rot. Bonds

About 2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile

2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile (PubChem CID 129236732) has the molecular formula C16HF5N4 and a molecular weight of 344.20 g/mol. Its IUPAC name is 2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile
PubChem CID129236732
Molecular FormulaC16HF5N4
Molecular Weight344.20 g/mol
Exact Mass344.01
IUPAC Name2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile
SMILESN#CC(C#N)=c1cc(F)c2c(F)c(=C(C#N)C#N)c(F)c(F)c2c1F
InChIInChI=1S/C16HF5N4/c17-9-1-8(6(2-22)3-23)13(18)12-11(9)14(19)10(7(4-24)5-25)15(20)16(12)21/h1H
InChIKeyLCWPGEAOQOUZAS-UHFFFAOYSA-N
XLogP1.93
TPSA95.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile?
The IUPAC name of 2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile (CID 129236732) is 2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile is N#CC(C#N)=c1cc(F)c2c(F)c(=C(C#N)C#N)c(F)c(F)c2c1F.
What is the InChIKey of 2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile?
The InChIKey is LCWPGEAOQOUZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16HF5N4/c17-9-1-8(6(2-22)3-23)13(18)12-11(9)14(19)10(7(4-24)5-25)15(20)16(12)21/h1H.
What are the key properties of 2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile?
2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile has a molecular weight of 344.20 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(dicyanomethylidene)-1,4,5,7,8-pentafluoronaphthalen-2-ylidene]propanedinitrile is sourced from PubChem (CID 129236732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).